REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gzh_1_A DATA FIRST_RESID 6 DATA SEQUENCE DEYDYLFKVV LIGDSGVGKS NLLSRFTRNE FNLESKSTIG VEFATRSIQV DATA SEQUENCE DGKTIKAQIW DTAGLERYRA ITSAYYRGAV GALLVYDIAK HLTYENVERW DATA SEQUENCE LKELRDHADS NIVIXLVGNK SDLRHLRAVP TDEARAFAEK NGLSFIETSA DATA SEQUENCE LDSTNVEAAF QTILTEIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.328 176.300 0.046 0.000 2.045 6 D CA 0.000 54.039 54.000 0.066 0.000 0.868 6 D CB 0.000 40.822 40.800 0.036 0.000 0.688 7 E N -0.395 119.818 120.200 0.021 0.000 9.197 7 E HA -0.039 4.313 4.350 0.004 0.000 0.478 7 E C -1.115 175.467 176.600 -0.031 0.000 1.409 7 E CA 0.815 57.089 56.400 -0.209 0.000 2.454 7 E CB -0.346 29.240 29.700 -0.190 0.000 1.029 7 E HN 0.339 nan 8.360 nan 0.000 0.289 8 Y N -2.997 117.276 120.300 -0.045 0.000 2.948 8 Y HA 0.287 4.838 4.550 0.002 0.000 0.407 8 Y C -0.642 175.204 175.900 -0.089 0.000 1.115 8 Y CA -0.549 57.520 58.100 -0.052 0.000 1.357 8 Y CB 0.065 38.497 38.460 -0.045 0.000 1.560 8 Y HN 0.362 nan 8.280 nan 0.000 0.517 9 D N 0.075 120.530 120.400 0.091 0.000 2.366 9 D HA 0.134 4.776 4.640 0.004 0.000 0.205 9 D C -0.750 175.375 176.300 -0.292 0.000 1.022 9 D CA 1.136 55.058 54.000 -0.129 0.000 0.868 9 D CB 0.771 41.521 40.800 -0.084 0.000 0.953 9 D HN 0.449 nan 8.370 nan 0.000 0.514 10 Y N -0.161 120.189 120.300 0.082 0.000 2.521 10 Y HA 0.349 4.900 4.550 0.000 0.000 0.332 10 Y C -0.889 174.852 175.900 -0.265 0.000 1.121 10 Y CA -0.714 57.303 58.100 -0.139 0.000 1.037 10 Y CB 2.071 40.200 38.460 -0.552 0.000 1.330 10 Y HN -0.263 nan 8.280 nan 0.000 0.452 11 L N 4.443 125.660 121.223 -0.009 0.000 2.298 11 L HA 0.582 4.924 4.340 0.004 0.000 0.284 11 L C -1.562 175.386 176.870 0.130 0.000 1.013 11 L CA -0.389 54.362 54.840 -0.148 0.000 0.824 11 L CB 0.641 42.644 42.059 -0.093 0.000 1.221 11 L HN 0.639 nan 8.230 nan 0.000 0.418 12 F N 4.121 124.084 119.950 0.023 0.000 2.467 12 F HA 0.356 4.885 4.527 0.004 0.000 0.336 12 F C 0.168 175.993 175.800 0.042 0.000 1.123 12 F CA -1.106 56.917 58.000 0.038 0.000 0.964 12 F CB 2.000 41.023 39.000 0.039 0.000 1.136 12 F HN 0.381 nan 8.300 nan 0.000 0.447 13 K N 3.965 124.493 120.400 0.214 0.000 2.285 13 K HA 0.502 4.824 4.320 0.004 0.000 0.286 13 K C -1.356 175.301 176.600 0.094 0.000 1.072 13 K CA -0.262 56.103 56.287 0.131 0.000 0.913 13 K CB 0.900 33.394 32.500 -0.012 0.000 1.067 13 K HN 0.459 nan 8.250 nan 0.000 0.479 14 V N 5.387 125.403 119.914 0.170 0.000 2.604 14 V HA 0.381 4.504 4.120 0.004 0.000 0.305 14 V C -0.437 175.725 176.094 0.114 0.000 1.043 14 V CA -0.975 61.396 62.300 0.118 0.000 0.888 14 V CB 1.591 33.515 31.823 0.168 0.000 0.995 14 V HN 0.651 nan 8.190 nan 0.000 0.429 15 V N 2.974 122.887 119.914 -0.001 0.000 2.667 15 V HA 0.694 4.816 4.120 0.004 0.000 0.308 15 V C -0.525 175.610 176.094 0.069 0.000 1.048 15 V CA -0.858 61.411 62.300 -0.052 0.000 0.928 15 V CB 1.704 33.282 31.823 -0.408 0.000 1.004 15 V HN 0.661 nan 8.190 nan 0.000 0.444 16 L N 5.478 126.797 121.223 0.160 0.000 2.292 16 L HA 0.713 5.055 4.340 0.004 0.000 0.284 16 L C -0.102 176.809 176.870 0.069 0.000 1.065 16 L CA -0.391 54.510 54.840 0.101 0.000 0.806 16 L CB 1.273 43.406 42.059 0.123 0.000 1.175 16 L HN 0.833 nan 8.230 nan 0.000 0.431 17 I N -0.265 120.245 120.570 -0.100 0.000 2.994 17 I HA 1.055 5.227 4.170 0.004 0.000 0.306 17 I C -0.198 175.495 176.117 -0.706 0.000 1.195 17 I CA -0.628 60.442 61.300 -0.384 0.000 1.001 17 I CB 2.547 40.406 38.000 -0.236 0.000 1.244 17 I HN 0.629 nan 8.210 nan 0.000 0.437 18 G N 2.022 109.976 108.800 -1.410 0.000 2.333 18 G HA2 0.129 4.091 3.960 0.004 0.000 0.330 18 G HA3 0.129 4.091 3.960 0.004 0.000 0.330 18 G C -1.869 172.759 174.900 -0.453 0.000 1.465 18 G CA -0.966 43.477 45.100 -1.095 0.000 0.996 18 G HN 0.783 nan 8.290 nan 0.000 0.655 19 D N 0.138 120.614 120.400 0.127 0.000 2.419 19 D HA 0.373 5.016 4.640 0.004 0.000 0.236 19 D C 1.203 177.591 176.300 0.146 0.000 1.165 19 D CA 0.829 55.026 54.000 0.328 0.000 0.882 19 D CB 1.146 42.126 40.800 0.299 0.000 1.201 19 D HN 0.556 nan 8.370 nan 0.000 0.443 20 S N 0.172 115.969 115.700 0.161 0.000 2.552 20 S HA 0.317 4.790 4.470 0.004 0.000 0.289 20 S C 1.301 175.945 174.600 0.074 0.000 1.304 20 S CA 0.653 58.908 58.200 0.091 0.000 1.063 20 S CB 0.053 63.306 63.200 0.089 0.000 0.848 20 S HN 0.727 nan 8.310 nan 0.000 0.499 21 G N 2.062 110.890 108.800 0.047 0.000 2.175 21 G HA2 -0.281 3.681 3.960 0.004 0.000 0.244 21 G HA3 -0.281 3.681 3.960 0.004 0.000 0.244 21 G C 0.686 175.614 174.900 0.047 0.000 0.982 21 G CA 0.515 45.642 45.100 0.045 0.000 0.641 21 G HN 1.762 nan 8.290 nan 0.000 0.527 22 V N -1.972 117.967 119.914 0.041 0.000 3.306 22 V HA 0.551 4.673 4.120 0.004 0.000 0.264 22 V C 1.911 178.016 176.094 0.019 0.000 1.149 22 V CA 1.584 63.904 62.300 0.033 0.000 1.143 22 V CB -0.132 31.707 31.823 0.027 0.000 0.767 22 V HN 2.246 nan 8.190 nan 0.000 0.476 23 G N 0.233 109.048 108.800 0.025 0.000 2.143 23 G HA2 -0.215 3.747 3.960 0.004 0.000 0.175 23 G HA3 -0.215 3.747 3.960 0.004 0.000 0.175 23 G C 0.577 175.501 174.900 0.041 0.000 1.004 23 G CA 0.307 45.434 45.100 0.045 0.000 0.671 23 G HN 0.464 nan 8.290 nan 0.000 0.512 24 K N 0.522 120.931 120.400 0.016 0.000 2.020 24 K HA -0.092 4.230 4.320 0.004 0.000 0.212 24 K C 2.599 179.237 176.600 0.063 0.000 1.050 24 K CA 1.888 58.191 56.287 0.028 0.000 0.929 24 K CB -0.269 32.229 32.500 -0.003 0.000 0.714 24 K HN 0.322 nan 8.250 nan 0.000 0.443 25 S N 1.070 116.791 115.700 0.036 0.000 2.402 25 S HA -0.054 4.418 4.470 0.004 0.000 0.229 25 S C 1.502 176.121 174.600 0.031 0.000 1.021 25 S CA 0.888 59.105 58.200 0.028 0.000 0.974 25 S CB -0.185 63.010 63.200 -0.010 0.000 0.800 25 S HN 0.289 nan 8.310 nan 0.000 0.484 26 N N 1.157 119.877 118.700 0.033 0.000 2.416 26 N HA 0.142 4.884 4.740 0.004 0.000 0.177 26 N C 1.483 177.097 175.510 0.174 0.000 1.036 26 N CA 0.424 53.516 53.050 0.070 0.000 0.901 26 N CB -0.126 38.391 38.487 0.050 0.000 0.976 26 N HN 0.359 nan 8.380 nan 0.000 0.444 27 L N 0.358 121.688 121.223 0.177 0.000 2.093 27 L HA -0.126 4.216 4.340 0.004 0.000 0.208 27 L C 2.269 179.314 176.870 0.291 0.000 1.085 27 L CA 0.492 55.484 54.840 0.254 0.000 0.755 27 L CB -0.330 41.874 42.059 0.242 0.000 0.904 27 L HN 0.111 nan 8.230 nan 0.000 0.435 28 L N 0.045 121.401 121.223 0.222 0.000 1.961 28 L HA -0.225 4.117 4.340 0.004 0.000 0.210 28 L C 2.834 179.752 176.870 0.079 0.000 1.072 28 L CA 2.413 57.349 54.840 0.161 0.000 0.749 28 L CB -0.832 41.301 42.059 0.122 0.000 0.889 28 L HN 0.387 nan 8.230 nan 0.000 0.432 29 S N -0.802 114.929 115.700 0.053 0.000 2.382 29 S HA -0.257 4.215 4.470 0.004 0.000 0.228 29 S C 2.149 176.769 174.600 0.033 0.000 1.027 29 S CA 1.084 59.291 58.200 0.012 0.000 0.991 29 S CB -0.650 62.545 63.200 -0.008 0.000 0.823 29 S HN 0.485 nan 8.310 nan 0.000 0.469 30 R N 1.154 121.716 120.500 0.104 0.000 2.070 30 R HA 0.009 4.351 4.340 0.004 0.000 0.233 30 R C 1.907 178.259 176.300 0.086 0.000 1.137 30 R CA 1.644 57.816 56.100 0.120 0.000 0.945 30 R CB -1.437 28.973 30.300 0.184 0.000 0.845 30 R HN 0.430 nan 8.270 nan 0.000 0.430 31 F N 0.979 120.861 119.950 -0.112 0.000 2.095 31 F HA -0.185 4.345 4.527 0.004 0.000 0.298 31 F C 2.163 177.813 175.800 -0.250 0.000 1.104 31 F CA 2.427 60.247 58.000 -0.300 0.000 1.232 31 F CB -0.905 37.565 39.000 -0.884 0.000 0.987 31 F HN 0.311 nan 8.300 nan 0.000 0.475 32 T N -2.620 111.748 114.554 -0.311 0.000 3.031 32 T HA 0.094 4.446 4.350 0.004 0.000 0.254 32 T C 1.902 176.443 174.700 -0.266 0.000 1.060 32 T CA 0.592 62.449 62.100 -0.404 0.000 1.135 32 T CB -0.165 68.562 68.868 -0.235 0.000 0.896 32 T HN 0.305 nan 8.240 nan 0.000 0.472 33 R N 0.234 120.638 120.500 -0.159 0.000 2.509 33 R HA 0.315 4.657 4.340 0.004 0.000 0.297 33 R C 0.286 176.541 176.300 -0.075 0.000 0.951 33 R CA -0.064 55.969 56.100 -0.112 0.000 1.103 33 R CB 0.226 30.478 30.300 -0.081 0.000 1.283 33 R HN 0.183 nan 8.270 nan 0.000 0.534 34 N N 2.200 120.863 118.700 -0.062 0.000 2.708 34 N HA -0.190 4.552 4.740 0.004 0.000 0.249 34 N C -1.298 174.226 175.510 0.022 0.000 1.097 34 N CA 1.110 54.151 53.050 -0.014 0.000 0.710 34 N CB -0.681 37.790 38.487 -0.027 0.000 1.032 34 N HN 0.451 nan 8.380 nan 0.000 0.551 35 E N -0.478 119.741 120.200 0.033 0.000 2.227 35 E HA 0.532 4.884 4.350 0.004 0.000 0.268 35 E C -0.854 175.826 176.600 0.134 0.000 0.907 35 E CA -0.753 55.684 56.400 0.061 0.000 0.786 35 E CB 1.418 31.124 29.700 0.010 0.000 1.191 35 E HN 0.180 nan 8.360 nan 0.000 0.411 36 F N 2.386 122.331 119.950 -0.009 0.000 2.556 36 F HA 0.469 4.997 4.527 0.003 0.000 0.314 36 F C -1.188 174.609 175.800 -0.004 0.000 1.106 36 F CA -0.770 57.229 58.000 -0.002 0.000 0.911 36 F CB 1.546 40.547 39.000 0.001 0.000 1.190 36 F HN 0.303 nan 8.300 nan 0.000 0.448 37 N N 5.509 123.696 118.700 -0.856 0.000 2.399 37 N HA 0.251 4.994 4.740 0.004 0.000 0.284 37 N C -0.206 174.845 175.510 -0.765 0.000 1.025 37 N CA -0.507 52.206 53.050 -0.562 0.000 0.885 37 N CB 1.669 39.977 38.487 -0.300 0.000 1.339 37 N HN 0.714 nan 8.380 nan 0.000 0.487 38 L N 1.912 122.927 121.223 -0.347 0.000 2.156 38 L HA 0.232 4.575 4.340 0.004 0.000 0.208 38 L C 0.441 177.247 176.870 -0.108 0.000 1.095 38 L CA 1.524 56.289 54.840 -0.124 0.000 0.770 38 L CB -0.172 41.947 42.059 0.099 0.000 0.914 38 L HN 0.566 nan 8.230 nan 0.000 0.439 39 E N -0.197 119.938 120.200 -0.108 0.000 2.280 39 E HA 0.159 4.511 4.350 0.004 0.000 0.279 39 E C -0.233 176.312 176.600 -0.091 0.000 1.325 39 E CA -0.012 56.346 56.400 -0.070 0.000 1.486 39 E CB 0.004 29.677 29.700 -0.045 0.000 1.466 39 E HN 0.074 nan 8.360 nan 0.000 0.473 40 S N 1.676 117.308 115.700 -0.113 0.000 2.422 40 S HA 0.245 4.717 4.470 0.004 0.000 0.308 40 S C 0.076 174.634 174.600 -0.069 0.000 1.097 40 S CA -0.692 57.436 58.200 -0.120 0.000 1.099 40 S CB 0.422 63.512 63.200 -0.183 0.000 0.976 40 S HN -0.039 nan 8.310 nan 0.000 0.471 41 K N 2.406 122.772 120.400 -0.056 0.000 2.126 41 K HA 0.214 4.536 4.320 0.004 0.000 0.257 41 K C 0.490 177.073 176.600 -0.028 0.000 1.007 41 K CA -0.239 56.027 56.287 -0.035 0.000 0.928 41 K CB 1.286 33.767 32.500 -0.030 0.000 1.013 41 K HN 0.683 nan 8.250 nan 0.000 0.473 42 S N 0.934 116.625 115.700 -0.014 0.000 2.593 42 S HA -0.041 4.431 4.470 0.004 0.000 0.300 42 S C -0.310 174.283 174.600 -0.012 0.000 1.267 42 S CA 0.091 58.287 58.200 -0.007 0.000 1.065 42 S CB 0.031 63.233 63.200 0.003 0.000 0.807 42 S HN 0.395 nan 8.310 nan 0.000 0.499 43 T N 6.726 121.274 114.554 -0.011 0.000 2.817 43 T HA 0.197 4.549 4.350 0.004 0.000 0.295 43 T C 0.334 175.027 174.700 -0.012 0.000 0.958 43 T CA 0.191 62.283 62.100 -0.013 0.000 1.157 43 T CB -0.255 68.609 68.868 -0.007 0.000 0.898 43 T HN 0.488 nan 8.240 nan 0.000 0.536 44 I N 3.310 123.871 120.570 -0.014 0.000 2.396 44 I HA 0.484 4.656 4.170 0.004 0.000 0.292 44 I C 1.315 177.427 176.117 -0.008 0.000 0.999 44 I CA -0.010 61.283 61.300 -0.011 0.000 1.310 44 I CB 0.758 38.751 38.000 -0.012 0.000 1.404 44 I HN 0.905 nan 8.210 nan 0.000 0.496 45 G N 5.093 113.889 108.800 -0.006 0.000 2.525 45 G HA2 -0.170 3.792 3.960 0.004 0.000 0.248 45 G HA3 -0.170 3.792 3.960 0.004 0.000 0.248 45 G C -0.733 174.181 174.900 0.022 0.000 1.238 45 G CA -0.439 44.665 45.100 0.006 0.000 0.926 45 G HN 0.596 nan 8.290 nan 0.000 0.574 46 V N 1.650 121.606 119.914 0.070 0.000 2.808 46 V HA 0.729 4.852 4.120 0.004 0.000 0.308 46 V C -0.047 176.136 176.094 0.148 0.000 1.099 46 V CA 0.239 62.639 62.300 0.167 0.000 0.920 46 V CB 1.629 33.624 31.823 0.286 0.000 1.014 46 V HN 1.338 nan 8.190 nan 0.000 0.425 47 E N 4.061 124.340 120.200 0.131 0.000 2.449 47 E HA 0.824 5.176 4.350 0.004 0.000 0.278 47 E C -1.598 174.902 176.600 -0.167 0.000 0.992 47 E CA -0.885 55.462 56.400 -0.088 0.000 0.807 47 E CB 2.992 32.609 29.700 -0.137 0.000 1.350 47 E HN 0.550 nan 8.360 nan 0.000 0.462 48 F N -1.078 118.553 119.950 -0.532 0.000 2.662 48 F HA 0.927 5.458 4.527 0.006 0.000 0.312 48 F C -1.687 173.880 175.800 -0.388 0.000 1.113 48 F CA -0.906 56.704 58.000 -0.650 0.000 0.951 48 F CB 1.640 39.699 39.000 -1.569 0.000 1.344 48 F HN 0.748 nan 8.300 nan 0.000 0.462 49 A N 0.863 123.629 122.820 -0.090 0.000 2.539 49 A HA 0.809 5.131 4.320 0.004 0.000 0.296 49 A C -0.875 176.745 177.584 0.060 0.000 1.073 49 A CA -0.352 51.623 52.037 -0.103 0.000 0.700 49 A CB 1.402 20.329 19.000 -0.121 0.000 1.296 49 A HN 1.240 nan 8.150 nan 0.000 0.405 50 T N -0.862 113.705 114.554 0.021 0.000 2.918 50 T HA 0.816 5.168 4.350 0.004 0.000 0.286 50 T C -0.352 174.296 174.700 -0.087 0.000 1.026 50 T CA -0.760 61.352 62.100 0.020 0.000 1.031 50 T CB 1.643 70.525 68.868 0.024 0.000 1.046 50 T HN 1.034 nan 8.240 nan 0.000 0.479 51 R N 0.769 121.208 120.500 -0.101 0.000 2.584 51 R HA 0.570 4.912 4.340 0.004 0.000 0.276 51 R C -1.412 174.813 176.300 -0.124 0.000 1.046 51 R CA -0.438 55.529 56.100 -0.223 0.000 0.906 51 R CB 1.882 31.822 30.300 -0.600 0.000 1.215 51 R HN 0.705 nan 8.270 nan 0.000 0.449 52 S N 4.611 120.243 115.700 -0.114 0.000 2.499 52 S HA 0.580 5.052 4.470 0.004 0.000 0.279 52 S C -0.225 174.354 174.600 -0.035 0.000 1.219 52 S CA -0.601 57.567 58.200 -0.052 0.000 1.062 52 S CB 0.455 63.640 63.200 -0.025 0.000 0.978 52 S HN 0.509 nan 8.310 nan 0.000 0.489 53 I N -0.422 120.164 120.570 0.027 0.000 2.894 53 I HA 0.499 4.671 4.170 0.004 0.000 0.302 53 I C -0.841 175.314 176.117 0.063 0.000 1.188 53 I CA -1.151 60.182 61.300 0.054 0.000 1.014 53 I CB 1.482 39.563 38.000 0.134 0.000 1.242 53 I HN 0.215 nan 8.210 nan 0.000 0.430 54 Q N 3.566 123.401 119.800 0.058 0.000 2.286 54 Q HA 0.425 4.768 4.340 0.004 0.000 0.267 54 Q C -0.896 175.147 176.000 0.072 0.000 1.028 54 Q CA -0.223 55.616 55.803 0.059 0.000 0.901 54 Q CB 1.853 30.619 28.738 0.047 0.000 1.183 54 Q HN 0.592 nan 8.270 nan 0.000 0.392 55 V N 3.673 123.632 119.914 0.075 0.000 2.447 55 V HA 0.166 4.288 4.120 0.004 0.000 0.292 55 V C -0.245 175.892 176.094 0.071 0.000 1.021 55 V CA -0.750 61.596 62.300 0.078 0.000 0.850 55 V CB 1.508 33.386 31.823 0.092 0.000 1.005 55 V HN 0.779 nan 8.190 nan 0.000 0.426 56 D N 4.070 124.506 120.400 0.061 0.000 3.393 56 D HA -0.223 4.419 4.640 0.004 0.000 0.178 56 D C 1.667 178.001 176.300 0.056 0.000 1.201 56 D CA 1.939 55.972 54.000 0.056 0.000 1.086 56 D CB -1.041 39.795 40.800 0.060 0.000 0.568 56 D HN 0.801 nan 8.370 nan 0.000 0.637 57 G N -0.498 108.338 108.800 0.060 0.000 2.712 57 G HA2 0.072 4.034 3.960 0.004 0.000 0.212 57 G HA3 0.072 4.034 3.960 0.004 0.000 0.212 57 G C 0.413 175.352 174.900 0.065 0.000 1.142 57 G CA 0.616 45.749 45.100 0.056 0.000 0.789 57 G HN 0.197 nan 8.290 nan 0.000 0.535 58 K N 1.107 121.559 120.400 0.087 0.000 2.118 58 K HA 0.470 4.793 4.320 0.004 0.000 0.267 58 K C 0.110 176.763 176.600 0.090 0.000 0.991 58 K CA -0.262 56.091 56.287 0.109 0.000 0.916 58 K CB 1.335 33.950 32.500 0.191 0.000 1.041 58 K HN 0.073 nan 8.250 nan 0.000 0.455 59 T N -0.007 114.599 114.554 0.087 0.000 2.771 59 T HA 0.602 4.954 4.350 0.004 0.000 0.291 59 T C 0.146 174.898 174.700 0.087 0.000 0.954 59 T CA -0.685 61.463 62.100 0.080 0.000 1.045 59 T CB 0.088 69.004 68.868 0.081 0.000 0.917 59 T HN 0.317 nan 8.240 nan 0.000 0.484 60 I N 2.647 123.234 120.570 0.030 0.000 2.410 60 I HA 0.316 4.488 4.170 0.004 0.000 0.286 60 I C 0.391 176.448 176.117 -0.099 0.000 1.009 60 I CA -0.885 60.367 61.300 -0.081 0.000 1.111 60 I CB 1.927 39.847 38.000 -0.132 0.000 1.262 60 I HN 0.501 nan 8.210 nan 0.000 0.443 61 K N 5.422 125.671 120.400 -0.251 0.000 2.363 61 K HA 0.402 4.724 4.320 0.004 0.000 0.289 61 K C -0.168 176.346 176.600 -0.144 0.000 1.063 61 K CA -0.206 55.901 56.287 -0.300 0.000 0.967 61 K CB 0.787 32.863 32.500 -0.707 0.000 0.987 61 K HN 0.695 nan 8.250 nan 0.000 0.473 62 A N 4.508 127.337 122.820 0.016 0.000 2.269 62 A HA 0.112 4.434 4.320 0.004 0.000 0.302 62 A C -0.253 177.413 177.584 0.136 0.000 1.266 62 A CA -0.424 51.711 52.037 0.162 0.000 0.894 62 A CB 0.440 19.640 19.000 0.334 0.000 1.147 62 A HN 0.767 nan 8.150 nan 0.000 0.537 63 Q N 3.621 123.507 119.800 0.143 0.000 2.431 63 Q HA 0.413 4.755 4.340 0.004 0.000 0.249 63 Q C -1.179 174.959 176.000 0.230 0.000 1.025 63 Q CA -0.553 55.320 55.803 0.117 0.000 0.835 63 Q CB 0.448 29.197 28.738 0.019 0.000 1.207 63 Q HN 0.633 nan 8.270 nan 0.000 0.490 64 I N 4.211 124.908 120.570 0.211 0.000 2.304 64 I HA 0.269 4.442 4.170 0.004 0.000 0.291 64 I C -0.543 175.706 176.117 0.221 0.000 1.018 64 I CA -0.420 61.047 61.300 0.279 0.000 1.260 64 I CB -0.106 38.068 38.000 0.289 0.000 1.390 64 I HN 0.623 nan 8.210 nan 0.000 0.475 65 W N 4.861 126.229 121.300 0.114 0.000 2.496 65 W HA 0.491 5.154 4.660 0.005 0.000 0.327 65 W C 0.107 176.750 176.519 0.207 0.000 1.086 65 W CA -0.071 57.355 57.345 0.136 0.000 1.222 65 W CB 1.037 30.437 29.460 -0.101 0.000 1.304 65 W HN 0.381 nan 8.180 nan 0.000 0.547 66 D N 0.448 121.140 120.400 0.487 0.000 2.661 66 D HA 0.646 5.288 4.640 0.004 0.000 0.228 66 D C -1.103 175.365 176.300 0.279 0.000 1.183 66 D CA -0.237 53.969 54.000 0.342 0.000 0.844 66 D CB 2.334 43.239 40.800 0.175 0.000 1.555 66 D HN 0.224 nan 8.370 nan 0.000 0.453 67 T N 0.107 114.715 114.554 0.090 0.000 2.718 67 T HA 0.653 5.006 4.350 0.004 0.000 0.306 67 T C -1.365 173.292 174.700 -0.072 0.000 1.485 67 T CA -0.167 61.900 62.100 -0.055 0.000 0.997 67 T CB 0.618 69.308 68.868 -0.298 0.000 1.504 67 T HN 0.541 nan 8.240 nan 0.000 0.497 68 A N 0.465 123.247 122.820 -0.063 0.000 2.520 68 A HA 0.515 4.837 4.320 0.004 0.000 0.245 68 A C 1.289 178.869 177.584 -0.005 0.000 1.072 68 A CA 0.454 52.477 52.037 -0.025 0.000 0.761 68 A CB -0.290 18.706 19.000 -0.007 0.000 1.004 68 A HN 1.142 nan 8.150 nan 0.000 0.499 69 G N 1.826 110.648 108.800 0.036 0.000 3.440 69 G HA2 0.335 4.297 3.960 0.004 0.000 0.263 69 G HA3 0.335 4.297 3.960 0.004 0.000 0.263 69 G C 0.766 175.866 174.900 0.333 0.000 1.236 69 G CA -0.061 45.148 45.100 0.181 0.000 0.927 69 G HN 0.630 nan 8.290 nan 0.000 0.530 70 L N -0.769 120.563 121.223 0.182 0.000 2.072 70 L HA 0.184 4.526 4.340 0.004 0.000 0.205 70 L C 1.250 178.192 176.870 0.120 0.000 1.079 70 L CA 0.812 55.735 54.840 0.138 0.000 0.752 70 L CB 0.014 42.117 42.059 0.074 0.000 0.906 70 L HN 0.055 nan 8.230 nan 0.000 0.436 71 E N -1.172 119.097 120.200 0.114 0.000 2.248 71 E HA 0.219 4.571 4.350 0.004 0.000 0.272 71 E C 0.589 177.241 176.600 0.087 0.000 1.008 71 E CA -0.417 56.023 56.400 0.067 0.000 0.856 71 E CB 1.111 30.832 29.700 0.035 0.000 1.120 71 E HN -0.060 nan 8.360 nan 0.000 0.397 72 R N 1.371 121.861 120.500 -0.017 0.000 2.040 72 R HA 0.046 4.389 4.340 0.004 0.000 0.219 72 R C 0.171 176.536 176.300 0.107 0.000 1.216 72 R CA 0.840 56.910 56.100 -0.049 0.000 0.952 72 R CB -0.493 29.729 30.300 -0.131 0.000 0.833 72 R HN 0.606 nan 8.270 nan 0.000 0.456 73 Y N 2.411 122.702 120.300 -0.015 0.000 2.352 73 Y HA 0.390 4.942 4.550 0.003 0.000 0.339 73 Y C -0.238 175.639 175.900 -0.038 0.000 0.992 73 Y CA -0.824 57.256 58.100 -0.033 0.000 1.100 73 Y CB 0.910 39.355 38.460 -0.025 0.000 1.192 73 Y HN 0.140 nan 8.280 nan 0.000 0.458 74 R N 3.228 123.385 120.500 -0.571 0.000 2.810 74 R HA 0.740 5.082 4.340 0.004 0.000 0.266 74 R C -0.092 175.870 176.300 -0.564 0.000 1.061 74 R CA -0.502 55.374 56.100 -0.373 0.000 0.943 74 R CB 0.864 31.067 30.300 -0.162 0.000 1.237 74 R HN 0.588 nan 8.270 nan 0.000 0.459 75 A N 0.683 123.355 122.820 -0.247 0.000 2.024 75 A HA -0.110 4.212 4.320 0.004 0.000 0.220 75 A C 1.833 179.305 177.584 -0.187 0.000 1.164 75 A CA 1.767 53.700 52.037 -0.172 0.000 0.643 75 A CB -0.894 18.074 19.000 -0.054 0.000 0.806 75 A HN 0.592 nan 8.150 nan 0.000 0.451 76 I N -3.675 116.779 120.570 -0.194 0.000 3.684 76 I HA 0.092 4.264 4.170 0.004 0.000 0.304 76 I C 1.593 177.613 176.117 -0.162 0.000 1.278 76 I CA 1.098 62.318 61.300 -0.133 0.000 1.272 76 I CB -0.904 37.042 38.000 -0.090 0.000 1.029 76 I HN -0.071 nan 8.210 nan 0.000 0.458 77 T N 0.393 114.763 114.554 -0.307 0.000 2.737 77 T HA -0.117 4.235 4.350 0.004 0.000 0.265 77 T C 2.063 176.743 174.700 -0.033 0.000 1.038 77 T CA 1.972 63.909 62.100 -0.271 0.000 1.144 77 T CB -0.249 68.267 68.868 -0.587 0.000 0.866 77 T HN 0.469 nan 8.240 nan 0.000 0.434 78 S N 1.471 117.141 115.700 -0.049 0.000 2.359 78 S HA -0.069 4.403 4.470 0.004 0.000 0.224 78 S C 2.572 177.199 174.600 0.045 0.000 1.035 78 S CA 1.084 59.334 58.200 0.084 0.000 1.018 78 S CB -0.602 62.646 63.200 0.079 0.000 0.876 78 S HN 0.585 nan 8.310 nan 0.000 0.448 79 A N 0.200 123.009 122.820 -0.018 0.000 1.972 79 A HA -0.114 4.208 4.320 0.004 0.000 0.219 79 A C 1.949 179.427 177.584 -0.176 0.000 1.169 79 A CA 1.471 53.465 52.037 -0.072 0.000 0.635 79 A CB -0.836 18.137 19.000 -0.046 0.000 0.810 79 A HN 0.574 nan 8.150 nan 0.000 0.446 80 Y N -0.901 119.220 120.300 -0.299 0.000 2.163 80 Y HA -0.211 4.342 4.550 0.005 0.000 0.288 80 Y C 1.931 177.536 175.900 -0.491 0.000 1.136 80 Y CA 1.867 59.688 58.100 -0.464 0.000 1.147 80 Y CB -0.405 37.785 38.460 -0.449 0.000 0.987 80 Y HN 0.385 nan 8.280 nan 0.000 0.509 81 Y N 0.168 120.388 120.300 -0.135 0.000 2.544 81 Y HA 0.083 4.635 4.550 0.004 0.000 0.286 81 Y C 1.211 176.998 175.900 -0.188 0.000 1.141 81 Y CA 0.378 58.380 58.100 -0.163 0.000 1.299 81 Y CB -0.429 38.041 38.460 0.017 0.000 1.030 81 Y HN -0.126 nan 8.280 nan 0.000 0.543 82 R N 0.573 121.030 120.500 -0.072 0.000 2.458 82 R HA 0.216 4.558 4.340 0.004 0.000 0.303 82 R C 1.200 177.410 176.300 -0.149 0.000 1.013 82 R CA 1.076 57.129 56.100 -0.079 0.000 1.026 82 R CB -0.285 29.966 30.300 -0.082 0.000 0.948 82 R HN 0.543 nan 8.270 nan 0.000 0.417 83 G N 2.249 110.999 108.800 -0.085 0.000 2.184 83 G HA2 -0.340 3.623 3.960 0.004 0.000 0.264 83 G HA3 -0.340 3.623 3.960 0.004 0.000 0.264 83 G C 0.080 174.922 174.900 -0.096 0.000 0.975 83 G CA 0.157 45.209 45.100 -0.081 0.000 0.642 83 G HN 0.908 nan 8.290 nan 0.000 0.536 84 A N 0.105 122.855 122.820 -0.116 0.000 2.409 84 A HA 0.679 5.002 4.320 0.004 0.000 0.267 84 A C 1.534 179.077 177.584 -0.069 0.000 1.127 84 A CA 0.555 52.524 52.037 -0.112 0.000 0.795 84 A CB 0.850 19.772 19.000 -0.129 0.000 1.061 84 A HN 1.547 nan 8.150 nan 0.000 0.502 85 V N 1.046 120.908 119.914 -0.088 0.000 3.565 85 V HA 0.517 4.640 4.120 0.004 0.000 0.260 85 V C 0.809 176.814 176.094 -0.147 0.000 1.231 85 V CA 0.632 62.843 62.300 -0.148 0.000 1.100 85 V CB -0.619 31.042 31.823 -0.271 0.000 0.807 85 V HN 1.085 nan 8.190 nan 0.000 0.454 86 G N -0.473 108.273 108.800 -0.090 0.000 2.667 86 G HA2 0.744 4.707 3.960 0.004 0.000 0.298 86 G HA3 0.744 4.707 3.960 0.004 0.000 0.298 86 G C -1.219 173.669 174.900 -0.020 0.000 1.377 86 G CA -0.209 44.852 45.100 -0.065 0.000 0.964 86 G HN 0.717 nan 8.290 nan 0.000 0.493 87 A N 1.689 124.506 122.820 -0.005 0.000 2.331 87 A HA 0.755 5.078 4.320 0.004 0.000 0.320 87 A C -0.343 177.224 177.584 -0.029 0.000 1.138 87 A CA -0.580 51.469 52.037 0.021 0.000 0.790 87 A CB 0.946 20.005 19.000 0.099 0.000 1.206 87 A HN 0.666 nan 8.150 nan 0.000 0.470 88 L N 3.287 124.469 121.223 -0.069 0.000 2.260 88 L HA 0.315 4.657 4.340 0.004 0.000 0.289 88 L C -0.623 176.207 176.870 -0.067 0.000 1.057 88 L CA -0.712 54.055 54.840 -0.122 0.000 0.811 88 L CB 1.086 42.990 42.059 -0.258 0.000 1.184 88 L HN 0.617 nan 8.230 nan 0.000 0.429 89 L N 6.411 127.620 121.223 -0.023 0.000 2.262 89 L HA 0.513 4.855 4.340 0.004 0.000 0.288 89 L C -0.479 176.407 176.870 0.028 0.000 1.035 89 L CA -0.270 54.564 54.840 -0.010 0.000 0.820 89 L CB 1.395 43.500 42.059 0.077 0.000 1.204 89 L HN 0.207 nan 8.230 nan 0.000 0.424 90 V N 6.803 126.690 119.914 -0.045 0.000 2.513 90 V HA 0.545 4.667 4.120 0.004 0.000 0.299 90 V C -0.368 175.781 176.094 0.091 0.000 1.035 90 V CA -0.572 61.720 62.300 -0.014 0.000 0.889 90 V CB 1.125 32.896 31.823 -0.086 0.000 0.988 90 V HN 0.772 nan 8.190 nan 0.000 0.440 91 Y N 0.661 120.978 120.300 0.029 0.000 2.693 91 Y HA 0.822 5.374 4.550 0.003 0.000 0.331 91 Y C -0.648 175.289 175.900 0.061 0.000 1.092 91 Y CA -1.463 56.675 58.100 0.065 0.000 1.131 91 Y CB 1.410 39.952 38.460 0.136 0.000 1.318 91 Y HN 0.497 nan 8.280 nan 0.000 0.510 92 D N 1.480 121.960 120.400 0.134 0.000 2.392 92 D HA 0.148 4.791 4.640 0.004 0.000 0.228 92 D C 0.708 177.074 176.300 0.110 0.000 1.074 92 D CA -0.620 53.398 54.000 0.029 0.000 0.838 92 D CB 1.288 42.139 40.800 0.086 0.000 1.067 92 D HN 0.743 nan 8.370 nan 0.000 0.511 93 I N 2.315 122.866 120.570 -0.032 0.000 2.530 93 I HA -0.087 4.085 4.170 0.004 0.000 0.257 93 I C 1.519 177.704 176.117 0.114 0.000 1.179 93 I CA 1.499 62.851 61.300 0.086 0.000 1.440 93 I CB -0.204 37.801 38.000 0.009 0.000 1.087 93 I HN 0.280 nan 8.210 nan 0.000 0.440 94 A N 0.081 122.954 122.820 0.089 0.000 2.275 94 A HA 0.247 4.569 4.320 0.004 0.000 0.212 94 A C 0.910 178.564 177.584 0.117 0.000 1.201 94 A CA 0.036 52.127 52.037 0.090 0.000 0.843 94 A CB -0.063 18.975 19.000 0.064 0.000 0.873 94 A HN 0.310 nan 8.150 nan 0.000 0.492 95 K N -0.149 120.339 120.400 0.147 0.000 2.575 95 K HA 0.214 4.536 4.320 0.004 0.000 0.236 95 K C -0.307 176.407 176.600 0.189 0.000 0.976 95 K CA -0.417 55.964 56.287 0.157 0.000 0.985 95 K CB 0.982 33.563 32.500 0.135 0.000 1.198 95 K HN 0.388 nan 8.250 nan 0.000 0.464 96 H N 1.673 120.817 119.070 0.122 0.000 2.422 96 H HA -0.148 4.411 4.556 0.004 0.000 0.298 96 H C 1.703 177.119 175.328 0.146 0.000 1.098 96 H CA 1.657 57.786 56.048 0.134 0.000 1.315 96 H CB 0.418 30.232 29.762 0.087 0.000 1.382 96 H HN 0.467 nan 8.280 nan 0.000 0.523 97 L N 0.447 121.763 121.223 0.155 0.000 2.042 97 L HA -0.177 4.165 4.340 0.004 0.000 0.210 97 L C 2.609 179.519 176.870 0.067 0.000 1.076 97 L CA 2.438 57.337 54.840 0.098 0.000 0.749 97 L CB -1.305 40.815 42.059 0.101 0.000 0.893 97 L HN 0.606 nan 8.230 nan 0.000 0.432 98 T N -3.639 110.988 114.554 0.121 0.000 2.833 98 T HA -0.282 4.070 4.350 0.004 0.000 0.269 98 T C 1.907 176.687 174.700 0.132 0.000 1.054 98 T CA 1.594 63.797 62.100 0.173 0.000 1.135 98 T CB -0.923 68.078 68.868 0.220 0.000 0.869 98 T HN 0.482 nan 8.240 nan 0.000 0.466 99 Y N 1.867 122.092 120.300 -0.124 0.000 2.243 99 Y HA 0.156 4.708 4.550 0.003 0.000 0.293 99 Y C 2.307 177.951 175.900 -0.428 0.000 1.124 99 Y CA 1.180 59.008 58.100 -0.454 0.000 1.159 99 Y CB -0.243 37.783 38.460 -0.723 0.000 1.008 99 Y HN 0.265 nan 8.280 nan 0.000 0.527 100 E N 0.237 120.190 120.200 -0.412 0.000 2.097 100 E HA -0.250 4.102 4.350 0.004 0.000 0.196 100 E C 1.620 178.044 176.600 -0.293 0.000 1.000 100 E CA 1.467 57.659 56.400 -0.346 0.000 0.804 100 E CB -0.230 29.409 29.700 -0.103 0.000 0.740 100 E HN 0.472 nan 8.360 nan 0.000 0.454 101 N N 0.419 119.029 118.700 -0.151 0.000 2.585 101 N HA -0.099 4.643 4.740 0.004 0.000 0.188 101 N C 1.598 177.108 175.510 -0.000 0.000 1.102 101 N CA 0.349 53.356 53.050 -0.072 0.000 0.920 101 N CB -0.059 38.451 38.487 0.039 0.000 0.963 101 N HN 0.028 nan 8.380 nan 0.000 0.447 102 V N 2.222 122.051 119.914 -0.140 0.000 2.282 102 V HA -0.271 3.851 4.120 0.004 0.000 0.249 102 V C 2.494 178.584 176.094 -0.007 0.000 1.057 102 V CA 2.137 64.384 62.300 -0.088 0.000 1.032 102 V CB -0.536 30.992 31.823 -0.491 0.000 0.645 102 V HN 0.540 nan 8.190 nan 0.000 0.447 103 E N 0.497 120.622 120.200 -0.125 0.000 2.204 103 E HA -0.239 4.113 4.350 0.004 0.000 0.194 103 E C 2.216 178.827 176.600 0.018 0.000 0.989 103 E CA 1.116 57.542 56.400 0.042 0.000 0.824 103 E CB -0.340 29.399 29.700 0.064 0.000 0.756 103 E HN 0.585 nan 8.360 nan 0.000 0.477 104 R N 0.174 120.633 120.500 -0.068 0.000 2.081 104 R HA -0.095 4.247 4.340 0.004 0.000 0.235 104 R C 1.933 178.159 176.300 -0.123 0.000 1.131 104 R CA 1.968 57.975 56.100 -0.154 0.000 0.960 104 R CB -0.400 29.724 30.300 -0.292 0.000 0.856 104 R HN 0.306 nan 8.270 nan 0.000 0.436 105 W N 0.915 122.234 121.300 0.031 0.000 2.402 105 W HA -0.011 4.651 4.660 0.002 0.000 0.286 105 W C 1.948 178.515 176.519 0.080 0.000 1.221 105 W CA 0.245 57.637 57.345 0.078 0.000 1.257 105 W CB -0.175 29.336 29.460 0.084 0.000 1.120 105 W HN 0.025 nan 8.180 nan 0.000 0.551 106 L N 0.503 121.884 121.223 0.264 0.000 2.017 106 L HA -0.231 4.112 4.340 0.004 0.000 0.208 106 L C 2.610 179.537 176.870 0.094 0.000 1.073 106 L CA 1.473 56.416 54.840 0.171 0.000 0.745 106 L CB -0.654 41.501 42.059 0.159 0.000 0.894 106 L HN -0.069 nan 8.230 nan 0.000 0.432 107 K N 0.244 120.680 120.400 0.061 0.000 2.063 107 K HA -0.294 4.028 4.320 0.004 0.000 0.208 107 K C 2.011 178.616 176.600 0.008 0.000 1.048 107 K CA 2.036 58.328 56.287 0.007 0.000 0.928 107 K CB -0.029 32.461 32.500 -0.018 0.000 0.713 107 K HN 0.279 nan 8.250 nan 0.000 0.442 108 E N 0.713 120.962 120.200 0.082 0.000 2.085 108 E HA -0.221 4.131 4.350 0.004 0.000 0.194 108 E C 1.963 178.608 176.600 0.075 0.000 0.994 108 E CA 1.466 57.972 56.400 0.177 0.000 0.801 108 E CB -0.243 29.645 29.700 0.313 0.000 0.743 108 E HN 0.342 nan 8.360 nan 0.000 0.453 109 L N 0.364 121.611 121.223 0.039 0.000 2.042 109 L HA -0.186 4.156 4.340 0.004 0.000 0.210 109 L C 2.855 179.612 176.870 -0.190 0.000 1.076 109 L CA 1.707 56.453 54.840 -0.158 0.000 0.749 109 L CB -0.414 41.633 42.059 -0.019 0.000 0.893 109 L HN 0.152 nan 8.230 nan 0.000 0.432 110 R N -0.219 120.215 120.500 -0.110 0.000 2.081 110 R HA -0.155 4.187 4.340 0.004 0.000 0.235 110 R C 1.806 177.995 176.300 -0.186 0.000 1.131 110 R CA 1.563 57.591 56.100 -0.119 0.000 0.960 110 R CB -0.645 29.607 30.300 -0.081 0.000 0.856 110 R HN 0.389 nan 8.270 nan 0.000 0.436 111 D N -0.294 119.951 120.400 -0.258 0.000 2.178 111 D HA -0.101 4.541 4.640 0.004 0.000 0.202 111 D C 1.396 177.309 176.300 -0.646 0.000 0.974 111 D CA 1.461 55.175 54.000 -0.476 0.000 0.841 111 D CB -0.007 40.420 40.800 -0.623 0.000 0.953 111 D HN 0.500 nan 8.370 nan 0.000 0.478 112 H N -1.189 117.781 119.070 -0.167 0.000 3.091 112 H HA 0.488 5.047 4.556 0.004 0.000 0.249 112 H C 0.416 175.573 175.328 -0.284 0.000 0.985 112 H CA 0.232 56.182 56.048 -0.163 0.000 1.177 112 H CB 0.584 30.337 29.762 -0.016 0.000 1.456 112 H HN -0.007 nan 8.280 nan 0.000 0.467 113 A N 0.944 123.522 122.820 -0.404 0.000 2.322 113 A HA 0.184 4.506 4.320 0.004 0.000 0.269 113 A C -0.393 177.123 177.584 -0.113 0.000 1.094 113 A CA -0.460 51.427 52.037 -0.251 0.000 0.807 113 A CB 0.072 18.910 19.000 -0.270 0.000 1.047 113 A HN 0.389 nan 8.150 nan 0.000 0.487 114 D N 0.368 120.735 120.400 -0.055 0.000 2.667 114 D HA -0.011 4.631 4.640 0.004 0.000 0.226 114 D C 1.583 177.848 176.300 -0.059 0.000 1.137 114 D CA 1.388 55.361 54.000 -0.046 0.000 0.855 114 D CB 0.650 41.428 40.800 -0.037 0.000 1.194 114 D HN 0.567 nan 8.370 nan 0.000 0.492 115 S N 2.169 117.838 115.700 -0.052 0.000 2.481 115 S HA -0.147 4.326 4.470 0.004 0.000 0.231 115 S C 1.324 175.894 174.600 -0.050 0.000 0.996 115 S CA 0.530 58.699 58.200 -0.053 0.000 0.942 115 S CB -0.011 63.161 63.200 -0.046 0.000 0.768 115 S HN 0.520 nan 8.310 nan 0.000 0.520 116 N N 0.770 119.440 118.700 -0.049 0.000 2.251 116 N HA 0.380 5.123 4.740 0.004 0.000 0.217 116 N C -0.266 175.205 175.510 -0.065 0.000 1.124 116 N CA -0.255 52.763 53.050 -0.054 0.000 0.843 116 N CB -0.055 38.400 38.487 -0.053 0.000 1.024 116 N HN 0.550 nan 8.380 nan 0.000 0.501 117 I N 1.042 121.577 120.570 -0.059 0.000 2.683 117 I HA -0.018 4.155 4.170 0.004 0.000 0.286 117 I C -0.279 175.802 176.117 -0.059 0.000 1.175 117 I CA -0.174 61.090 61.300 -0.059 0.000 1.429 117 I CB 0.617 38.596 38.000 -0.035 0.000 1.371 117 I HN -0.240 nan 8.210 nan 0.000 0.569 118 V N 9.092 128.959 119.914 -0.079 0.000 2.427 118 V HA 0.189 4.311 4.120 0.004 0.000 0.268 118 V C 0.601 176.668 176.094 -0.045 0.000 1.046 118 V CA 0.157 62.415 62.300 -0.070 0.000 0.970 118 V CB 0.474 32.237 31.823 -0.100 0.000 1.001 118 V HN 0.501 nan 8.190 nan 0.000 0.476 122 V N 3.920 123.918 119.914 0.139 0.000 2.376 122 V HA 0.745 4.867 4.120 0.004 0.000 0.287 122 V C 0.675 176.610 176.094 -0.264 0.000 1.015 122 V CA -0.056 62.181 62.300 -0.104 0.000 0.834 122 V CB 1.675 33.393 31.823 -0.175 0.000 1.001 122 V HN 0.930 nan 8.190 nan 0.000 0.428 123 G N 3.155 111.684 108.800 -0.452 0.000 2.356 123 G HA2 0.380 4.342 3.960 0.004 0.000 0.300 123 G HA3 0.380 4.342 3.960 0.004 0.000 0.300 123 G C -0.315 174.257 174.900 -0.546 0.000 1.107 123 G CA -0.192 44.276 45.100 -1.054 0.000 0.960 123 G HN 0.645 nan 8.290 nan 0.000 0.418 124 N N 1.079 119.499 118.700 -0.467 0.000 2.476 124 N HA 0.350 5.092 4.740 0.004 0.000 0.276 124 N C 0.467 175.884 175.510 -0.154 0.000 1.204 124 N CA -0.651 52.261 53.050 -0.230 0.000 0.974 124 N CB 0.596 38.998 38.487 -0.143 0.000 1.204 124 N HN 0.489 nan 8.380 nan 0.000 0.543 125 K N -0.885 119.463 120.400 -0.087 0.000 3.218 125 K HA -0.153 4.169 4.320 0.004 0.000 0.276 125 K C 0.356 176.914 176.600 -0.070 0.000 1.173 125 K CA 0.759 57.014 56.287 -0.054 0.000 0.812 125 K CB -2.567 29.924 32.500 -0.015 0.000 1.275 125 K HN 0.646 nan 8.250 nan 0.000 0.504 126 S N 0.393 116.038 115.700 -0.092 0.000 2.474 126 S HA -0.160 4.312 4.470 0.004 0.000 0.235 126 S C 1.494 176.040 174.600 -0.089 0.000 0.997 126 S CA 1.233 59.381 58.200 -0.087 0.000 0.949 126 S CB -0.192 62.951 63.200 -0.094 0.000 0.766 126 S HN 0.493 nan 8.310 nan 0.000 0.517 127 D N 1.992 122.336 120.400 -0.094 0.000 2.311 127 D HA -0.141 4.501 4.640 0.004 0.000 0.212 127 D C 0.971 177.210 176.300 -0.102 0.000 0.972 127 D CA 0.610 54.549 54.000 -0.101 0.000 0.887 127 D CB -0.436 40.300 40.800 -0.107 0.000 0.915 127 D HN 0.477 nan 8.370 nan 0.000 0.497 128 L N 1.802 122.980 121.223 -0.076 0.000 2.796 128 L HA 0.259 4.601 4.340 0.004 0.000 0.235 128 L C 2.167 178.986 176.870 -0.084 0.000 1.344 128 L CA -0.496 54.310 54.840 -0.056 0.000 1.245 128 L CB -0.098 41.957 42.059 -0.007 0.000 1.556 128 L HN -0.027 nan 8.230 nan 0.000 0.423 129 R N -1.310 119.076 120.500 -0.191 0.000 2.096 129 R HA -0.156 4.187 4.340 0.004 0.000 0.235 129 R C 1.438 177.648 176.300 -0.150 0.000 1.127 129 R CA 1.091 57.071 56.100 -0.200 0.000 0.968 129 R CB -0.445 29.689 30.300 -0.276 0.000 0.861 129 R HN 0.437 nan 8.270 nan 0.000 0.440 130 H N 1.253 120.328 119.070 0.009 0.000 2.456 130 H HA 0.042 4.601 4.556 0.004 0.000 0.296 130 H C 1.722 177.060 175.328 0.017 0.000 1.079 130 H CA 1.009 57.063 56.048 0.011 0.000 1.322 130 H CB 0.041 29.808 29.762 0.009 0.000 1.388 130 H HN 0.258 nan 8.280 nan 0.000 0.538 131 L N 1.066 122.349 121.223 0.100 0.000 2.685 131 L HA 0.168 4.510 4.340 0.004 0.000 0.233 131 L C 1.074 177.980 176.870 0.060 0.000 1.173 131 L CA -0.224 54.662 54.840 0.077 0.000 0.961 131 L CB 0.113 42.214 42.059 0.070 0.000 1.217 131 L HN -0.045 nan 8.230 nan 0.000 0.478 132 R N 1.404 121.934 120.500 0.049 0.000 2.484 132 R HA 0.166 4.508 4.340 0.004 0.000 0.293 132 R C 0.782 177.121 176.300 0.065 0.000 1.023 132 R CA 0.642 56.771 56.100 0.049 0.000 1.037 132 R CB 0.949 31.269 30.300 0.033 0.000 0.951 132 R HN 0.214 nan 8.270 nan 0.000 0.418 133 A N 4.548 127.422 122.820 0.091 0.000 2.324 133 A HA 0.215 4.537 4.320 0.004 0.000 0.220 133 A C -0.311 177.372 177.584 0.165 0.000 1.209 133 A CA -0.069 52.042 52.037 0.123 0.000 0.918 133 A CB 0.774 19.873 19.000 0.164 0.000 0.959 133 A HN 0.408 nan 8.150 nan 0.000 0.507 134 V N 2.053 122.029 119.914 0.104 0.000 2.380 134 V HA 0.323 4.445 4.120 0.004 0.000 0.286 134 V C -2.925 173.158 176.094 -0.018 0.000 1.015 134 V CA -1.877 60.423 62.300 -0.000 0.000 0.834 134 V CB 1.360 33.101 31.823 -0.136 0.000 1.009 134 V HN 0.141 nan 8.190 nan 0.000 0.428 135 P HA 0.191 nan 4.420 nan 0.000 0.271 135 P C 1.196 178.484 177.300 -0.020 0.000 1.216 135 P CA 0.115 63.208 63.100 -0.011 0.000 0.771 135 P CB 0.754 32.445 31.700 -0.014 0.000 0.864 136 T N 0.692 115.279 114.554 0.055 0.000 2.685 136 T HA -0.199 4.153 4.350 0.004 0.000 0.268 136 T C 1.130 175.835 174.700 0.008 0.000 1.034 136 T CA 1.851 64.031 62.100 0.133 0.000 1.149 136 T CB -0.648 68.328 68.868 0.180 0.000 0.860 136 T HN 0.481 nan 8.240 nan 0.000 0.449 137 D N 0.460 120.855 120.400 -0.008 0.000 2.117 137 D HA -0.071 4.571 4.640 0.004 0.000 0.197 137 D C 2.166 178.418 176.300 -0.081 0.000 0.987 137 D CA 0.923 54.902 54.000 -0.036 0.000 0.829 137 D CB -0.347 40.448 40.800 -0.009 0.000 0.961 137 D HN 0.519 nan 8.370 nan 0.000 0.460 138 E N 0.209 120.359 120.200 -0.084 0.000 2.038 138 E HA -0.214 4.138 4.350 0.004 0.000 0.195 138 E C 1.948 178.476 176.600 -0.120 0.000 1.000 138 E CA 1.236 57.589 56.400 -0.080 0.000 0.803 138 E CB -0.025 29.617 29.700 -0.096 0.000 0.750 138 E HN 0.189 nan 8.360 nan 0.000 0.448 139 A N 1.125 123.762 122.820 -0.305 0.000 1.898 139 A HA -0.183 4.139 4.320 0.004 0.000 0.216 139 A C 2.134 179.329 177.584 -0.648 0.000 1.181 139 A CA 1.587 53.392 52.037 -0.386 0.000 0.620 139 A CB -0.501 18.261 19.000 -0.396 0.000 0.819 139 A HN 0.121 nan 8.150 nan 0.000 0.442 140 R N 0.489 120.503 120.500 -0.809 0.000 2.080 140 R HA -0.108 4.234 4.340 0.004 0.000 0.236 140 R C 2.205 178.367 176.300 -0.230 0.000 1.137 140 R CA 2.220 57.955 56.100 -0.609 0.000 0.943 140 R CB -1.311 28.849 30.300 -0.233 0.000 0.846 140 R HN 0.403 nan 8.270 nan 0.000 0.431 141 A N 0.066 122.814 122.820 -0.120 0.000 1.859 141 A HA -0.256 4.067 4.320 0.004 0.000 0.218 141 A C 2.315 179.894 177.584 -0.008 0.000 1.209 141 A CA 1.956 53.971 52.037 -0.037 0.000 0.639 141 A CB -1.307 17.694 19.000 0.002 0.000 0.835 141 A HN 0.517 nan 8.150 nan 0.000 0.450 142 F N 0.744 120.642 119.950 -0.087 0.000 2.087 142 F HA -0.215 4.315 4.527 0.005 0.000 0.299 142 F C 2.587 178.352 175.800 -0.058 0.000 1.100 142 F CA 1.813 59.783 58.000 -0.051 0.000 1.226 142 F CB -0.435 38.568 39.000 0.004 0.000 0.983 142 F HN 0.281 nan 8.300 nan 0.000 0.479 143 A N 0.502 123.364 122.820 0.070 0.000 1.877 143 A HA -0.243 4.079 4.320 0.004 0.000 0.216 143 A C 2.146 179.700 177.584 -0.050 0.000 1.186 143 A CA 1.923 53.989 52.037 0.048 0.000 0.620 143 A CB -1.061 18.008 19.000 0.115 0.000 0.822 143 A HN 0.671 nan 8.150 nan 0.000 0.443 144 E N -0.084 120.083 120.200 -0.055 0.000 2.107 144 E HA -0.208 4.144 4.350 0.004 0.000 0.191 144 E C 1.948 178.493 176.600 -0.092 0.000 0.982 144 E CA 1.284 57.655 56.400 -0.047 0.000 0.809 144 E CB -0.394 29.291 29.700 -0.024 0.000 0.756 144 E HN 0.597 nan 8.360 nan 0.000 0.459 145 K N 1.319 121.635 120.400 -0.140 0.000 2.113 145 K HA -0.161 4.161 4.320 0.004 0.000 0.208 145 K C 0.901 177.363 176.600 -0.230 0.000 1.047 145 K CA 1.896 58.073 56.287 -0.184 0.000 0.928 145 K CB -0.026 32.337 32.500 -0.228 0.000 0.716 145 K HN 0.056 nan 8.250 nan 0.000 0.446 146 N N -1.068 117.454 118.700 -0.296 0.000 2.235 146 N HA 0.162 4.904 4.740 0.004 0.000 0.209 146 N C -0.267 175.163 175.510 -0.133 0.000 1.122 146 N CA 0.548 53.436 53.050 -0.270 0.000 0.845 146 N CB 1.478 39.699 38.487 -0.443 0.000 1.004 146 N HN 0.348 nan 8.380 nan 0.000 0.499 147 G N 0.708 109.453 108.800 -0.092 0.000 2.221 147 G HA2 -0.265 3.698 3.960 0.004 0.000 0.265 147 G HA3 -0.265 3.698 3.960 0.004 0.000 0.265 147 G C -0.412 174.478 174.900 -0.016 0.000 1.041 147 G CA 0.074 45.146 45.100 -0.047 0.000 0.807 147 G HN 0.246 nan 8.290 nan 0.000 0.502 148 L N 0.345 121.571 121.223 0.006 0.000 2.346 148 L HA 0.595 4.938 4.340 0.004 0.000 0.276 148 L C 0.828 177.753 176.870 0.092 0.000 1.006 148 L CA -1.025 53.850 54.840 0.057 0.000 0.817 148 L CB 1.926 44.050 42.059 0.108 0.000 1.272 148 L HN 0.093 nan 8.230 nan 0.000 0.421 149 S N 1.658 117.408 115.700 0.083 0.000 2.573 149 S HA 0.347 4.819 4.470 0.004 0.000 0.277 149 S C -0.637 174.092 174.600 0.216 0.000 1.346 149 S CA 0.034 58.299 58.200 0.107 0.000 1.034 149 S CB 0.477 63.701 63.200 0.040 0.000 0.879 149 S HN 0.385 nan 8.310 nan 0.000 0.528 150 F N 1.918 121.889 119.950 0.035 0.000 2.588 150 F HA 0.806 5.334 4.527 0.003 0.000 0.310 150 F C -0.924 174.894 175.800 0.030 0.000 1.082 150 F CA -1.023 57.013 58.000 0.060 0.000 0.929 150 F CB 0.978 40.035 39.000 0.095 0.000 1.254 150 F HN 0.520 nan 8.300 nan 0.000 0.455 151 I N 3.354 123.325 120.570 -0.999 0.000 2.882 151 I HA 0.306 4.479 4.170 0.004 0.000 0.298 151 I C -1.760 173.824 176.117 -0.890 0.000 1.462 151 I CA -0.435 60.372 61.300 -0.821 0.000 1.000 151 I CB 2.409 40.191 38.000 -0.364 0.000 1.340 151 I HN 0.666 nan 8.210 nan 0.000 0.462 152 E N 3.674 123.522 120.200 -0.585 0.000 2.183 152 E HA 0.535 4.888 4.350 0.004 0.000 0.271 152 E C -1.083 175.372 176.600 -0.242 0.000 0.919 152 E CA -0.633 55.541 56.400 -0.377 0.000 0.781 152 E CB 2.243 31.800 29.700 -0.237 0.000 1.140 152 E HN 0.623 nan 8.360 nan 0.000 0.402 153 T N -1.281 113.150 114.554 -0.206 0.000 2.864 153 T HA 0.582 4.934 4.350 0.004 0.000 0.289 153 T C -0.461 174.172 174.700 -0.112 0.000 1.082 153 T CA -0.949 61.068 62.100 -0.138 0.000 1.009 153 T CB 1.801 70.599 68.868 -0.116 0.000 1.234 153 T HN 0.231 nan 8.240 nan 0.000 0.526 154 S N -0.632 115.018 115.700 -0.084 0.000 2.776 154 S HA 0.586 5.058 4.470 0.004 0.000 0.284 154 S C 1.034 175.589 174.600 -0.075 0.000 1.160 154 S CA -0.175 57.971 58.200 -0.090 0.000 1.051 154 S CB 0.629 63.759 63.200 -0.117 0.000 1.037 154 S HN 1.129 nan 8.310 nan 0.000 0.485 155 A N 4.644 127.454 122.820 -0.016 0.000 2.015 155 A HA 0.026 4.348 4.320 0.004 0.000 0.219 155 A C 1.916 179.367 177.584 -0.221 0.000 1.163 155 A CA 1.322 53.398 52.037 0.066 0.000 0.646 155 A CB -0.526 18.643 19.000 0.281 0.000 0.806 155 A HN 0.870 nan 8.150 nan 0.000 0.448 156 L N 1.050 121.912 121.223 -0.600 0.000 2.027 156 L HA -0.098 4.244 4.340 0.004 0.000 0.206 156 L C 1.527 178.002 176.870 -0.658 0.000 1.074 156 L CA 3.015 57.049 54.840 -1.343 0.000 0.745 156 L CB -0.922 40.572 42.059 -0.943 0.000 0.898 156 L HN 0.572 nan 8.230 nan 0.000 0.433 157 D N -2.870 117.324 120.400 -0.345 0.000 2.379 157 D HA 0.093 4.736 4.640 0.004 0.000 0.208 157 D C 0.929 177.152 176.300 -0.128 0.000 1.065 157 D CA 0.869 54.745 54.000 -0.206 0.000 0.848 157 D CB 0.367 41.075 40.800 -0.153 0.000 0.949 157 D HN 0.340 nan 8.370 nan 0.000 0.509 158 S N -2.028 113.604 115.700 -0.113 0.000 2.372 158 S HA -0.167 4.305 4.470 0.004 0.000 0.257 158 S C 0.419 175.005 174.600 -0.024 0.000 1.282 158 S CA 0.669 58.846 58.200 -0.039 0.000 1.305 158 S CB -2.311 60.878 63.200 -0.018 0.000 1.614 158 S HN 0.464 nan 8.310 nan 0.000 0.631 159 T N 3.744 118.269 114.554 -0.049 0.000 2.849 159 T HA 0.184 4.536 4.350 0.004 0.000 0.289 159 T C 0.961 175.638 174.700 -0.037 0.000 1.010 159 T CA 0.943 63.017 62.100 -0.043 0.000 1.161 159 T CB -0.024 68.807 68.868 -0.061 0.000 0.989 159 T HN 0.488 nan 8.240 nan 0.000 0.523 160 N N 0.735 119.420 118.700 -0.025 0.000 2.900 160 N HA -0.191 4.551 4.740 0.004 0.000 0.240 160 N C 1.190 176.698 175.510 -0.003 0.000 0.953 160 N CA 1.016 54.047 53.050 -0.032 0.000 0.950 160 N CB -1.590 36.847 38.487 -0.083 0.000 1.102 160 N HN 0.454 nan 8.380 nan 0.000 0.593 161 V N 1.080 121.023 119.914 0.049 0.000 2.295 161 V HA -0.201 3.922 4.120 0.004 0.000 0.246 161 V C 2.269 178.502 176.094 0.232 0.000 1.049 161 V CA 2.012 64.398 62.300 0.143 0.000 1.024 161 V CB -0.201 31.735 31.823 0.189 0.000 0.648 161 V HN 0.295 nan 8.190 nan 0.000 0.447 162 E N 0.448 120.771 120.200 0.206 0.000 2.058 162 E HA -0.229 4.123 4.350 0.004 0.000 0.194 162 E C 2.375 179.060 176.600 0.141 0.000 0.997 162 E CA 1.635 58.176 56.400 0.234 0.000 0.801 162 E CB -0.492 29.317 29.700 0.182 0.000 0.746 162 E HN 0.582 nan 8.360 nan 0.000 0.450 163 A N 1.526 124.387 122.820 0.069 0.000 1.902 163 A HA -0.080 4.243 4.320 0.004 0.000 0.217 163 A C 2.440 180.009 177.584 -0.026 0.000 1.181 163 A CA 1.992 54.041 52.037 0.020 0.000 0.623 163 A CB -0.553 18.442 19.000 -0.008 0.000 0.818 163 A HN 0.274 nan 8.150 nan 0.000 0.443 164 A N -0.962 121.815 122.820 -0.072 0.000 1.883 164 A HA -0.037 4.286 4.320 0.004 0.000 0.217 164 A C 1.991 179.407 177.584 -0.279 0.000 1.186 164 A CA 1.625 53.538 52.037 -0.206 0.000 0.624 164 A CB -0.786 18.035 19.000 -0.298 0.000 0.822 164 A HN 0.478 nan 8.150 nan 0.000 0.444 165 F N -0.312 119.462 119.950 -0.293 0.000 2.163 165 F HA -0.141 4.388 4.527 0.003 0.000 0.297 165 F C 2.798 178.472 175.800 -0.209 0.000 1.094 165 F CA 1.506 59.246 58.000 -0.433 0.000 1.290 165 F CB -0.309 37.979 39.000 -1.186 0.000 1.017 165 F HN 0.196 nan 8.300 nan 0.000 0.483 166 Q N 0.117 119.959 119.800 0.071 0.000 2.045 166 Q HA -0.205 4.137 4.340 0.004 0.000 0.206 166 Q C 2.228 178.252 176.000 0.041 0.000 0.991 166 Q CA 2.550 58.404 55.803 0.084 0.000 0.851 166 Q CB -0.822 27.967 28.738 0.085 0.000 0.911 166 Q HN 0.358 nan 8.270 nan 0.000 0.418 167 T N 1.593 116.143 114.554 -0.006 0.000 2.708 167 T HA -0.122 4.230 4.350 0.004 0.000 0.266 167 T C 1.862 176.545 174.700 -0.028 0.000 1.037 167 T CA 1.086 63.175 62.100 -0.019 0.000 1.146 167 T CB -0.250 68.590 68.868 -0.047 0.000 0.865 167 T HN 0.284 nan 8.240 nan 0.000 0.435 168 I N 0.547 121.079 120.570 -0.063 0.000 2.315 168 I HA -0.092 4.081 4.170 0.004 0.000 0.248 168 I C 1.971 178.074 176.117 -0.023 0.000 1.117 168 I CA 1.160 62.418 61.300 -0.070 0.000 1.404 168 I CB -0.049 37.873 38.000 -0.130 0.000 1.071 168 I HN 0.227 nan 8.210 nan 0.000 0.419 169 L N 0.113 121.368 121.223 0.053 0.000 2.083 169 L HA -0.207 4.135 4.340 0.004 0.000 0.209 169 L C 2.694 179.656 176.870 0.153 0.000 1.083 169 L CA 1.910 56.856 54.840 0.176 0.000 0.752 169 L CB -0.988 41.220 42.059 0.249 0.000 0.899 169 L HN 0.387 nan 8.230 nan 0.000 0.433 170 T N -1.785 112.819 114.554 0.083 0.000 2.942 170 T HA -0.133 4.219 4.350 0.004 0.000 0.265 170 T C 1.490 176.198 174.700 0.014 0.000 1.062 170 T CA 0.946 63.084 62.100 0.063 0.000 1.139 170 T CB -0.168 68.728 68.868 0.047 0.000 0.883 170 T HN 0.406 nan 8.240 nan 0.000 0.468 171 E N 0.239 120.429 120.200 -0.017 0.000 2.516 171 E HA 0.122 4.474 4.350 0.004 0.000 0.199 171 E C 1.723 178.258 176.600 -0.107 0.000 1.069 171 E CA 0.354 56.725 56.400 -0.050 0.000 0.876 171 E CB -0.082 29.590 29.700 -0.045 0.000 0.843 171 E HN 0.597 nan 8.360 nan 0.000 0.530 172 I N 0.566 121.038 120.570 -0.164 0.000 2.731 172 I HA -0.112 4.060 4.170 0.004 0.000 0.260 172 I C 1.979 177.889 176.117 -0.345 0.000 1.138 172 I CA 0.162 61.239 61.300 -0.373 0.000 1.461 172 I CB -0.442 37.102 38.000 -0.759 0.000 1.128 172 I HN 0.152 nan 8.210 nan 0.000 0.438 173 Y N 0.000 120.207 120.300 -0.156 0.000 2.660 173 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 173 Y CA 0.000 58.039 58.100 -0.102 0.000 1.940 173 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758